1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine

C13H20ClNO — CID 143050920

IUPAC1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine
SMILESCOC1CCN(CC2=CCC(Cl)C=C2)CC1
InChIInChI=1S/C13H20ClNO/c1-16-13-6-8-15(9-7-13)10-11-2-4-12(14)5-3-11/h2-4,12-13H,5-10H2,1H3
InChIKeyOUDKFQPLGYZXIW-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.59
Rot. Bonds3

About 1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine

1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine (PubChem CID 143050920) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine.

Molecular Properties

Compound Name1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine
PubChem CID143050920
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine
SMILESCOC1CCN(CC2=CCC(Cl)C=C2)CC1
InChIInChI=1S/C13H20ClNO/c1-16-13-6-8-15(9-7-13)10-11-2-4-12(14)5-3-11/h2-4,12-13H,5-10H2,1H3
InChIKeyOUDKFQPLGYZXIW-UHFFFAOYSA-N
XLogP2.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;4-methoxy-1-[(Z)-2-methylidenepent-3-enyl]piperidine
CID 142999628
1-(Cyclohexa-1,5-dien-1-ylmethyl)-4-methoxypiperidine
CID 173522318
4-methoxy-1-[(Z)-2-methylidenepent-3-enyl]piperidine
CID 142999629

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine?
The IUPAC name of 1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine (CID 143050920) is 1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine.
What is the SMILES notation for 1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine?
The canonical SMILES for 1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine is COC1CCN(CC2=CCC(Cl)C=C2)CC1.
What is the InChIKey of 1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine?
The InChIKey is OUDKFQPLGYZXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-16-13-6-8-15(9-7-13)10-11-2-4-12(14)5-3-11/h2-4,12-13H,5-10H2,1H3.
What are the key properties of 1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine?
1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine has a molecular weight of 241.76 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-4-methoxypiperidine is sourced from PubChem (CID 143050920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).